Materials Data on CaB3O8 by Materials Project

Abstract

(CaB3O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaB3O7 framework. In the CaB3O7 framework, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two equivalent CaO7 hexagonal pyramids, corners with five BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, a cornercorner with one BO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent CaO7 hexagonal pyramids and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.49 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.